2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one

C21H32N6O2 — CID 129323681

IUPAC2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
SMILESCCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C
InChIInChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyDBNHCVCQYYJAEZ-SFHVURJKSA-N
MW400.53 g/mol
LogP1.75
Rot. Bonds5

About 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one

2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one (PubChem CID 129323681) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
PubChem CID129323681
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
SMILESCCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C
InChIInChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyDBNHCVCQYYJAEZ-SFHVURJKSA-N
XLogP1.75
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one (CID 129323681) is 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one is CCn1nc(C)c(CN2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C.
What is the InChIKey of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is DBNHCVCQYYJAEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-4-26-17(3)20(16(2)23-26)15-24-7-5-6-18(14-24)27-21(28)12-19(13-22-27)25-8-10-29-11-9-25/h12-13,18H,4-11,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one?
2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 400.53 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 129323681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).